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• W2787067654 abstract "A similarity-transformed equation-of-motion vibrational coupled-cluster (STEOM-XVCC) method is introduced as a one-mode theory with an effective vibrational Hamiltonian, which is similarity transformed twice so that its lower-order operators are dressed with higher-order anharmonic effects. The first transformation uses an exponential excitation operator, defining the equation-of-motion vibrational coupled-cluster (EOM-XVCC) method, and the second uses an exponential excitation-deexcitation operator. From diagonalization of this doubly similarity-transformed Hamiltonian in the small one-mode excitation space, the method simultaneously computes accurate anharmonic vibrational frequencies of all fundamentals, which have unique significance in vibrational analyses. We establish a diagrammatic method of deriving the working equations of STEOM-XVCC and prove their connectedness and thus size-consistency as well as the exact equality of its frequencies with the corresponding roots of EOM-XVCC. We furthermore elucidate the similarities and differences between electronic and vibrational STEOM methods and between STEOM-XVCC and vibrational many-body Green’s function theory based on the Dyson equation, which is also an anharmonic one-mode theory. The latter comparison inspires three approximate STEOM-XVCC methods utilizing the common approximations made in the Dyson equation: the diagonal approximation, a perturbative expansion of the Dyson self-energy, and the frequency-independent approximation. The STEOM-XVCC method including up to the simultaneous four-mode excitation operator in a quartic force field and its three approximate variants are formulated and implemented in computer codes with the aid of computer algebra, and they are applied to small test cases with varied degrees of anharmonicity." @default.
• W2787067654 created "2018-02-23" @default.
• W2787067654 creator A5027217102 @default.
• W2787067654 creator A5041373282 @default.
• W2787067654 creator A5043348896 @default.
• W2787067654 date "2018-02-05" @default.
• W2787067654 modified "2023-10-07" @default.
• W2787067654 title "Similarity-transformed equation-of-motion vibrational coupled-cluster theory" @default.
• W2787067654 cites W140394504 @default.
• W2787067654 cites W1640170038 @default.
• W2787067654 cites W1643751436 @default.
• W2787067654 cites W1825431325 @default.
• W2787067654 cites W1963569555 @default.
• W2787067654 cites W1965092590 @default.
• W2787067654 cites W1966159471 @default.
• W2787067654 cites W1967797015 @default.
• W2787067654 cites W1968535675 @default.
• W2787067654 cites W1968633753 @default.
• W2787067654 cites W1968842791 @default.
• W2787067654 cites W1969834981 @default.
• W2787067654 cites W1975270191 @default.
• W2787067654 cites W1977216274 @default.
• W2787067654 cites W1978111630 @default.
• W2787067654 cites W1982840214 @default.
• W2787067654 cites W1983569968 @default.
• W2787067654 cites W1984321624 @default.
• W2787067654 cites W1986827886 @default.
• W2787067654 cites W1990212761 @default.
• W2787067654 cites W1990693732 @default.
• W2787067654 cites W1991302953 @default.
• W2787067654 cites W1991747796 @default.
• W2787067654 cites W1993484621 @default.
• W2787067654 cites W1995267752 @default.
• W2787067654 cites W1995457531 @default.
• W2787067654 cites W2002016983 @default.
• W2787067654 cites W2006429847 @default.
• W2787067654 cites W2007431140 @default.
• W2787067654 cites W2007652756 @default.
• W2787067654 cites W2008117787 @default.
• W2787067654 cites W2008394721 @default.
• W2787067654 cites W2009596258 @default.
• W2787067654 cites W2012458244 @default.
• W2787067654 cites W2014208251 @default.
• W2787067654 cites W2017904057 @default.
• W2787067654 cites W2018004848 @default.
• W2787067654 cites W2018340897 @default.
• W2787067654 cites W2019050115 @default.
• W2787067654 cites W2019460872 @default.
• W2787067654 cites W2021084393 @default.
• W2787067654 cites W2024720628 @default.
• W2787067654 cites W2025105698 @default.
• W2787067654 cites W2025380945 @default.
• W2787067654 cites W2025919698 @default.
• W2787067654 cites W2026683877 @default.
• W2787067654 cites W2028974637 @default.
• W2787067654 cites W2028975878 @default.
• W2787067654 cites W2032405398 @default.
• W2787067654 cites W2033305027 @default.
• W2787067654 cites W2033461475 @default.
• W2787067654 cites W2039317945 @default.
• W2787067654 cites W2042951578 @default.
• W2787067654 cites W2044040558 @default.
• W2787067654 cites W2044488689 @default.
• W2787067654 cites W2045403544 @default.
• W2787067654 cites W2046679184 @default.
• W2787067654 cites W2048136643 @default.
• W2787067654 cites W2049704306 @default.
• W2787067654 cites W2050621686 @default.
• W2787067654 cites W2051213164 @default.
• W2787067654 cites W2051550798 @default.
• W2787067654 cites W2051784248 @default.
• W2787067654 cites W2054116661 @default.
• W2787067654 cites W2057249939 @default.
• W2787067654 cites W2061051838 @default.
• W2787067654 cites W2064149169 @default.
• W2787067654 cites W2066481445 @default.
• W2787067654 cites W2067777983 @default.
• W2787067654 cites W2068491925 @default.
• W2787067654 cites W2070376917 @default.
• W2787067654 cites W2074174861 @default.
• W2787067654 cites W2074801066 @default.
• W2787067654 cites W2077795241 @default.
• W2787067654 cites W2077964984 @default.
• W2787067654 cites W2078511427 @default.
• W2787067654 cites W2080150434 @default.
• W2787067654 cites W2080618037 @default.
• W2787067654 cites W2086550782 @default.
• W2787067654 cites W2086836197 @default.
• W2787067654 cites W2087864238 @default.
• W2787067654 cites W2090236590 @default.
• W2787067654 cites W2090408932 @default.
• W2787067654 cites W2091828981 @default.
• W2787067654 cites W2093135480 @default.
• W2787067654 cites W2093690886 @default.
• W2787067654 cites W2093892002 @default.
• W2787067654 cites W2098614082 @default.
• W2787067654 cites W2109128643 @default.
• W2787067654 cites W2109931506 @default.
• W2787067654 cites W2117686912 @default.
• W2787067654 cites W2125410420 @default.

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